3-bromo-2-butyl-5-methylfuran

C9H13BrO — CID 638450

IUPAC3-bromo-2-butyl-5-methylfuran
SMILESCCCCc1oc(C)cc1Br
InChIInChI=1S/C9H13BrO/c1-3-4-5-9-8(10)6-7(2)11-9/h6H,3-5H2,1-2H3
InChIKeyCZZNEDXORQAHLV-UHFFFAOYSA-N
MW217.11 g/mol
LogP3.69
Rot. Bonds3

About 3-bromo-2-butyl-5-methylfuran

3-bromo-2-butyl-5-methylfuran (PubChem CID 638450) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 3-bromo-2-butyl-5-methylfuran.

Molecular Properties

Compound Name3-bromo-2-butyl-5-methylfuran
PubChem CID638450
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name3-bromo-2-butyl-5-methylfuran
SMILESCCCCc1oc(C)cc1Br
InChIInChI=1S/C9H13BrO/c1-3-4-5-9-8(10)6-7(2)11-9/h6H,3-5H2,1-2H3
InChIKeyCZZNEDXORQAHLV-UHFFFAOYSA-N
XLogP3.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butyl-5-methylfuran?
The IUPAC name of 3-bromo-2-butyl-5-methylfuran (CID 638450) is 3-bromo-2-butyl-5-methylfuran.
What is the SMILES notation for 3-bromo-2-butyl-5-methylfuran?
The canonical SMILES for 3-bromo-2-butyl-5-methylfuran is CCCCc1oc(C)cc1Br.
What is the InChIKey of 3-bromo-2-butyl-5-methylfuran?
The InChIKey is CZZNEDXORQAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO/c1-3-4-5-9-8(10)6-7(2)11-9/h6H,3-5H2,1-2H3.
What are the key properties of 3-bromo-2-butyl-5-methylfuran?
3-bromo-2-butyl-5-methylfuran has a molecular weight of 217.11 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butyl-5-methylfuran is sourced from PubChem (CID 638450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).